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The aim of the group is to employ atomistic simulations to understand the mechanisms that govern chemical processes in heterogeneous catalysis. The analysis of reaction networks, activity and selectivity issues and the final tests on the stability of the potential materials are fundamental to establish a solid background to determine when it can be considered as a catalyst candidate for a given chemical transformation.
Our collaboration with several experimental groups is of fundamental importance to retrieve, compare and define models that can later be applied in the new definition of experiments and new materials to be explored. To this end the use of massive computational resources, as those provide by the RES-BSC are required.
During this year our activities have been centred in the analysis of selectivity in different processes but also on the study of the links between homogeneous and heterogeneouscatalyst: i.e. their similarities and differences for the same catalytic property.
Collections in this community
3D_Sn-based_perovskite_compounds DOI: 10.19061/iochem-bd-1-317
No other publication derived
AB_NiCoP DOI: 10.19061/iochem-bd-1-34
No other publication derived
Acetol to pyruvaldehyde on Ag, AgOx Ag, and Ag2O DOI: 10.19061/iochem-bd-1-8
This dataset derived results are published in:
Manuscript title: Glycerol oxidehydration to pyruvaldehyde over silver-based catalysts for improved lactic acid production
Journal: Green Chem.
DOI: 10.1039/C6GC00894A
Activity differences of rutile and anatase TiO2 polymorphs in catalytic HBr oxidation for bromine-mediated upgrading of natural gas DOI: 10.19061/iochem-bd-1-140
This dataset derived results are published in:
Manuscript title: Activity differences of rutile and anatase TiO2 polymorphs in catalytic HBr oxidation for bromine-mediated upgrading of natural gas
Additional_reactions
No other publication derived
Ammonia_Borane_Cu_Co_OH2 DOI: 10.19061/iochem-bd-1-93
No other publication derived
anion_CO2R DOI: 10.19061/iochem-bd-1-380
No other publication derived
Atomic-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation DOI: 10.19061/iochem-bd-1-106
Relevant structures for the CP (co-precipitation) and DI (dry impregnation) catalysts obtained from Pd-doped In2O3 for the CO2 reduction to methanol.
This dataset derived results are published in:
Manuscript title: Atomic-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation
Journal: Nat. Commun.
Au_clusters DOI: 10.19061/iochem-bd-1-278
No other publication derived
Au-CO3 DOI: 10.19061/iochem-bd-1-305
No other publication derived
Au-NC DOI: 10.19061/iochem-bd-1-66
No other publication derived
Au_NC_hydrochlorination DOI: 10.19061/iochem-bd-1-74
Carbon-supported gold catalysts have the potential to replace the toxic mercuric chloride-based system applied industrially for acetylene hydrochlorination, a key technology for the manufacture of polyvinyl chloride. However, the design of an optimal catalyst is essentially hindered by the difficulties in assessing the nature of the active site. Herein, we present a platform of carbon supported gold nanostructures at a fixed metal loading, ranging from single atoms of tunable oxidation state and coordination to metallic nanoparticles, by varying the structure of functionalised carbons and use of thermal activation. While on activated carbon particle aggregation occurs progressively above 473 K, on nitrogen-doped carbon gold single atoms exhibit outstanding stability up to temperatures of 1073 K and under reaction conditions. By combining steady-state experiments, density functional theory, and transient mechanistic studies, we assess the relation between the metal speciation, electronic properties, and catalytic activity. The results indicate that the activity of gold-based catalyst correlates with the population of Au(I)Cl single atoms and the reaction follows a Langmuir-Hinshelwood mechanism. Strong interaction with HCl and thermodynamically favoured acetylene activation were identified as the key features of the Au(I)Cl sites that endow their superior catalytic performance in comparison to N-stabilised Au(III) counterparts and gold nanoparticles. Finally, we show that the carrier (activated carbon versus nitrogen-doped carbon) does not affect the catalytic response, but determines the deactivation mechanism (gold particle aggregation and pore blockage, respectively), which opens up different options for the development of stable, high-performance hydrochlorination catalysts. An extension and improvement of the current collection is to be found here (https://doi.org/10.19061/iochem-bd-1-131), and is associated with the following manuscript: Kaiser, S.K., Fako, E., Manzocchi, G. et al. Nanostructuring unlocks high performance of platinum single-atom catalysts for stable vinyl chloride production. Nat Catal (2020). https://doi.org/10.1038/s41929-020-0431-3
This dataset derived results are published in:
Manuscript title: Controlling the speciation and reactivity of carbon-supported gold nanostructures for catalysed acetylene hydrochlorination
Journal: Chem. Sci.
DOI: 10.1039/C8SC03186J
Au_NC_hydrogenation DOI: 10.19061/iochem-bd-1-79
Single‐atom heterogeneous catalysts with well‐defined architectures are promising for deriving structure–performance relationships, but the challenge lies in finely tuning the structural and electronic properties of the metal. To tackle this point, a new approach based on the surface diffusion of gold atoms on different cavities of N‐doped carbon is presented. By controlling the activation temperature, the coordination neighbors (Cl, O, N) and the oxidation state of the metal can be tailored. Semi‐hydrogenation of various alkynes on the single‐atom gold catalysts displays substrate‐dependent catalytic responses; structure insensitive for alkynols with γ‐OH and unfunctionalized alkynes, and sensitive for alkynols with α‐OH. Density functional theory links the sensitivity for alkynols to the strong interaction between the substrate and specific gold‐cavity ensembles, mimicking a molecular recognition pattern that allows to identify the cavity site and to enhance the catalytic activity.
This dataset derived results are published in:
Manuscript title: Design of Single Gold Atoms on Nitrogen‐Doped Carbon for Molecular Recognition in Alkyne Semi‐Hydrogenation
Journal: Angew. Chem. Int. Ed.
AuNP-SPO DOI: 10.19061/iochem-bd-1-25
This dataset derived results are published in:
Manuscript title: Concerted Chemoselective Hydrogenation of Acrolein on Secondary Phosphine Oxide Decorated Gold Nanoparticles
Journal: ACS Catal.
Automation_Transfer DOI: 10.19061/iochem-bd-1-137
No other publication derived
Benchmark-cation-effect-CO2-reduction DOI: 10.19061/iochem-bd-1-243
No other publication derived
Bi-UiO-66-CN Promotes eCO2RR DOI: 10.19061/iochem-bd-1-303
DFT simulations and model structure files.
This dataset derived results are published in:
Manuscript title: Local CO2 Reservoir Layer Promotes Rapid and Selective Electrochemical CO2 Reduction
BiVO4_vacancies_selectivity DOI: 10.19061/iochem-bd-1-203
No other publication derived
Candidate-materials-COR DOI: 10.19061/iochem-bd-1-245
No other publication derived
Cation-effect-CO2-reduction DOI: 10.19061/iochem-bd-1-194
This dataset derived results are published in:
Manuscript title: Absence of CO₂ electroreduction on copper, gold and silver electrodes without metal cations in solution
Journal: Nature Catalysis
Cation-effect-HCOOH DOI: 10.19061/iochem-bd-1-273
This dataset derived results are published in:
Manuscript title: Influence of Cations on HCOOH and CO Formation during CO2 Reduction on a PdMLPt(111) Electrode
Journal: JACS
DOI: 10.1021/jacs.3c03786
Cation-potential DOI: 10.19061/iochem-bd-1-379
No other publication derived
CeO2(100)
No other publication derived
ceria_coupling DOI: 10.19061/iochem-bd-1-246
Calculation database for the paper: Coupling Metal and Support Redox Terms in Single-Atom Catalysts
This dataset derived results are published in:
Manuscript title: Coupling Metal and Support Redox Terms in Single-Atom Catalysts
Journal: J. Phys. Chem. C
ceria_plasma DOI: 10.19061/iochem-bd-1-181
Calculation database for the paper: Highly Stable and Reactive Platinum Single Atoms on Oxygen Plasma-Functionalized CeO2 Surfaces: Nanostructuring and Peroxo Effects
This dataset derived results are published in:
Manuscript title: Highly Stable and Reactive Platinum Single Atoms on Oxygen Plasma-Functionalized CeO2 Surfaces: Nanostructuring and Peroxo Effects
Journal: Angew. Chem. Int. Ed.
ceria_sac DOI: 10.19061/iochem-bd-1-230
Calculation database for the paper: Data-driven models for ground and excited states for Single Atoms on Ceria
This dataset derived results are published in:
Manuscript title: Data-driven models for ground and excited states for Single Atoms on Ceria
CH2Br2_Hydrodebromination DOI: 10.19061/iochem-bd-1-150
This dataset derived results are published in:
Manuscript title: Performance of Metal-Catalyzed Hydrodebromination of Dibromomethane Analyzed by Descriptors Derived from Statistical Learning
Journal: ACS Catal.
CH2Br2_Hydrodebromination_Additional DOI: 10.19061/iochem-bd-1-152
This dataset derived results are published in:
Manuscript title: Performance of Metal-Catalyzed Hydrodebromination of Dibromomethane Analyzed by Descriptors Derived from Statistical Learning
Journal: ACS Catal.
Chirality_transfer_in_gold_nanoparticles_by_L-cysteine DOI: 10.19061/iochem-bd-1-114
No other publication derived
Chiral Seeded Growth of Gold Nanorods Into Fourfold Twisted Nanoparticles with Plasmonic Optical Activity DOI: 10.19061/iochem-bd-1-252
Dataset associated to: Chiral Seeded Growth of Gold Nanorods Into Fourfold Twisted Nanoparticles with Plasmonic Optical Activity
This dataset derived results are published in:
Manuscript title: Chiral Seeded Growth of Gold Nanorods Into Fourfold Twisted Nanoparticles with Plasmonic Optical Activity
Journal: Adv. Mater.
CO2_to_Methanol_on_In2O3 DOI: 10.19061/iochem-bd-1-63
Dataset associated with the article: "Mechanism and microkinetics of methanol synthesis via CO2 hydrogenation on indium oxide". Authors: M.S. Frei, M. Capdevila-Cortada, R. García-Muelas, C. Mondelli, N. López, J.A. Stewart, D. Curulla Ferré, J. Pérez-Ramírez. J. Catal. 2018, 361, 313-321.
This dataset derived results are published in:
Manuscript title: Mechanism and microkinetics of methanol synthesis via CO2 hydrogenation on indium oxide.
Journal: J. Catal.
CO-coverage DOI: 10.19061/iochem-bd-1-192
Dataset associated with the article "Correlating the CO surface coverage on Cu nanocatalysts and their C-C coupling ability during the electrochemical reduction of CO₂ via Operando Raman spectroscopy"
This dataset derived results are published in:
Manuscript title: Revealing the CO Coverage-Driven C−C Coupling Mechanism for Electrochemical CO₂ Reduction on Cu₂O Nanocubes via Operando Raman Spectroscopy
Journal: ACS Catal.
Co-del_OER DOI: 10.19061/iochem-bd-1-320
No other publication derived
Co_eCO2R DOI: 10.19061/iochem-bd-1-295
This dataset derived results are published in:
Manuscript title: CO2 Electroreduction to Long‐Chain Hydrocarbons on Cobalt Catalysts
COF-bpy-Mn_for_eCO2RR DOI: 10.19061/iochem-bd-1-142
No other publication derived
CoFe-PBA-clusters_for_OER DOI: 10.19061/iochem-bd-1-274
Intermediates of the Oxygen Evolution Reaction (OER) on CoFe-PBAs [CoFeIINO], [CoFeII], and [CoFeIII] in different spin and oxidation states, using bimetallic CoFe-PBA complexes as model system.
This dataset derived results are published in:
Manuscript title: Manipulating Intermetallic Charge Transfer for Switchable External Stimulus-Enhanced Water Oxidation Electrocatalysis
Journal: Angew. Chem. Int. Ed.
CoHAP_simulations DOI: 10.19061/iochem-bd-1-263
This dataset derived results are published in:
Manuscript title: Co-doped Hydroxyapatite as Photothermal Catalyst for Selective CO2 Hydrogenation
Journal: Appl. Catal., B
Collection of: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3 DOI: 10.19061/iochem-bd-1-81
This dataset derived results are published in:
Manuscript title: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3
Journal: ACS Sustain. Chem. Eng.
Collection of: Mechanistic Insights into the Ceria-catalyzed Synthesis of Carbamates as Polyurethane Precursors DOI: 10.19061/iochem-bd-1-118
This dataset derived results are published in:
Manuscript title: Mechanistic Insights into the Ceria-catalyzed Synthesis of Carbamates as Polyurethane Precursors
Collection of: One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods DOI: 10.19061/iochem-bd-1-59
This dataset derived results are published in:
Manuscript title: One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods
Collective Descriptors for the Adsorption of Sugar Alcohols on Pt and Pd(111) DOI: 10.19061/iochem-bd-1-19
Calculations contained in the article "Collective Descriptors for the Adsorption of Sugar Alcohols on Pt and Pd(111)". DOI 10.1021/jp502819s
This dataset derived results are published in:
Manuscript title: Collective Descriptors for the Adsorption of Sugar Alcohols on Pt and Pd (111)
Journal: J. Phys. Chem. C
DOI: 10.1021/jp502819s
Computational Dataset for "Evidence of radical chemistry in catalytic methane oxybromination" DOI: 10.19061/iochem-bd-1-71
This dataset derived results are published in:
Manuscript title: Evidence of radical chemistry in catalytic methane oxybromination
Journal: Nature Catalysis
CoNi-alloy DOI: 10.19061/iochem-bd-1-314
No other publication derived
CO_on_ceria(100) DOI: 10.19061/iochem-bd-1-104
This dataset derived results are published in:
Manuscript title: Surface Refaceting Mechanism on Cubic Ceria
Journal: J. Phys. Chem. Lett.
Covestro DOI: 10.19061/iochem-bd-1-135
No other publication derived
Cr-SAC-N2O
No other publication derived
Cu_acetylene_hydrochlorination DOI: 10.19061/iochem-bd-1-260
No other publication derived
Cu-CO3 DOI: 10.19061/iochem-bd-1-265
No other publication derived
Cu-dissolution DOI: 10.19061/iochem-bd-1-231
This dataset derived results are published in:
Manuscript title: Solution-based Cu+ transient species mediate the reconstruction of copper electrocatalysts for CO2 reduction
Journal: Nature Catalysis
Cu_NPs-CORR DOI: 10.19061/iochem-bd-1-316
No other publication derived
CuOCl DOI: 10.19061/iochem-bd-1-258
This dataset derived results are published in:
Manuscript title: Chlorine-promoted copper catalysts for CO2 electroreduction into highly reduced products
Cu_OH_CO DOI: 10.19061/iochem-bd-1-315
No other publication derived
Cu-reconstruction DOI: 10.19061/iochem-bd-1-185
This dataset derived results are published in:
Manuscript title: Emergence of Potential-Controlled Cu-Nanocuboids and Graphene-Covered Cu-Nanocuboids under Operando CO2 Electroreduction
Journal: Nano Lett.
Cu_SM DOI: 10.19061/iochem-bd-1-256
No other publication derived
Cu-ZrTpmC_NO_disprop DOI: 10.19061/iochem-bd-1-160
No other publication derived
CWO
No other publication derived
dacs
No other publication derived
dacs
No other publication derived
Database_Prussian_blue_derivatives DOI: 10.19061/iochem-bd-1-20
This dataset derived results are published in:
Manuscript title: A Database of the Structural and Electronic Properties of Prussian Blue, Prussian White, and Berlin Green Compounds through Density Functional Theory
Journal: Inorg. Chem.
data_perovskite DOI: 10.19061/iochem-bd-1-293
No other publication derived
Data Set for: Decarbonylation
No other publication derived
Data Set for: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study DOI: 10.19061/iochem-bd-1-87
This dataset derived results are published in:
Manuscript title: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study
Journal: J. Phys. Chem. C
Defects as catalytic sites for the oxygen evolution reaction in Earth-abundant MOF-74 revealed by DFT DOI: 10.19061/iochem-bd-1-188
Dataset associated to:Defects as catalytic sites for the oxygen evolution reaction in Earth-abundant MOF-74 revealed by DFT
This dataset derived results are published in:
Manuscript title: Defects as catalytic sites for the oxygen evolution reaction in Earth-abundant MOF-74 revealed by DFT
Journal: Catal. Sci. Technol.
DOI: 10.1039/d0cy02163f
descriptor_acetylene_hydrochlorination DOI: 10.19061/iochem-bd-1-204
This dataset derived results are published in:
Manuscript title: Performance descriptors of nanostructured metal catalysts for acetylene hydrochlorination
Journal: Nat. Nanotechnol.
Descriptor_acetylene_hydrochlorination DOI: 10.19061/iochem-bd-1-222
Experimental data corresponding to Figures 1, 3, 4, 6. Author of experimental dataset: Selina K. Kaiser (https://scholar.google.com/citations?user=JDTthPgAAAAJ&hl=de)
This dataset derived results are published in:
Manuscript title: Performance descriptors of nanostructured metal catalysts for acetylene hydrochlorination
Journal: Nat. Nanotechnol.
descriptors-IL DOI: 10.19061/iochem-bd-1-306
No other publication derived
Design of Flame-Made ZnZrOx Catalysts for Sustainable Methanol Synthesis from CO₂ DOI: 10.19061/iochem-bd-1-259
Data associated to: Design of Flame-Made ZnZrOx Catalysts for Sustainable Methanol Synthesis from CO₂
This dataset derived results are published in:
Manuscript title: Design of Flame-Made ZnZrOx Catalysts for Sustainable Methanol Synthesis from CO₂
Journal: Adv. Mater.
Developments in the atomistic modelling of catalytic processes for the production of platform chemicals from biomass DOI: 10.19061/iochem-bd-1-42
Dataset for: Developments in the atomistic modelling of catalytic processes for the production of platform chemicals from biomass
This dataset derived results are published in:
Manuscript title: Developments in the atomistic modelling of catalytic processes for the production of platform chemicals from biomass
Journal: ChemCatChem
Diversity at the Water-Metal Interface: Metal, Water Thickness, and Confinement Effects. DOI: 10.19061/iochem-bd-1-1
This dataset derived results are published in:
Manuscript title: Diversity at the Water–Metal Interface: Metal, Water Thickness, and Confinement Effects
Journal: ACS Cent. Sci.
doped hematite DOI: 10.19061/iochem-bd-1-95
Calculations for Zn- and Ni-doped hematite
No other publication derived
eCO2rr-CoTPP-MWCNT DOI: 10.19061/iochem-bd-1-209
No other publication derived
eFTS-nickel DOI: 10.19061/iochem-bd-1-200
No other publication derived
Electrochemical_of_PNP-HHDMA DOI: 10.19061/iochem-bd-1-9
This dataset derived results are published in:
Manuscript title: Electrochemical Effects at Surfactant–Platinum Nanoparticle Interfaces Boost Catalytic Performance
Journal: ChemCatChem
Electrochemical Reduction of Carbon Dioxide to 1‐Butanol on Oxide‐Derived Copper DOI: 10.19061/iochem-bd-1-159
Dataset associated with article: Electrochemical Reduction of Carbon Dioxide to 1‐Butanol on Oxide‐Derived Copper, https://doi.org/10.1002/anie.202008289
This dataset derived results are published in:
Manuscript title: Electrochemical Reduction of Carbon Dioxide to 1‐Butanol on Oxide‐Derived Copper
Journal: Angew. Chem. Int. Ed.
Electronic_ensemble_microkinetics_for_single-atom_catalysts DOI: 10.19061/iochem-bd-1-237
No other publication derived
Enhanced Performance of Zirconium‐Doped Ceria Catalysts for the Methoxycarbonylation of Anilines DOI: 10.19061/iochem-bd-1-172
This dataset derived results are published in:
Manuscript title: Enhanced Performance of Zirconium‐Doped Ceria Catalysts for the Methoxycarbonylation of Anilines
Journal: Chem. Eur. J.
Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation DOI: 10.19061/iochem-bd-1-94
This dataset derived results are published in:
Manuscript title: Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation
Journal: ChemCatChem
Epimerization_of_glucose_mannose_pair_on_Mo-based_compounds DOI: 10.19061/iochem-bd-1-44
This dataset derived results are published in:
Manuscript title: A mechanism for the selective epimerization of the glucose mannose pair by Mo-based compounds: towards catalyst optimization
Journal: Green Chem.
DOI: 10.1039/C7GC02692G
F_doping_Ni_OH_2 DOI: 10.19061/iochem-bd-1-326
No other publication derived
Fe_CO_nuclearity DOI: 10.19061/iochem-bd-1-197
No other publication derived
FG-dataset (DFT) DOI: 10.19061/iochem-bd-1-257
DFT collection of the FG-dataset and BM-dataset related to the paper "Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks"
This dataset derived results are published in:
Manuscript title: Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks
Flame Spray Pyrolysis as a Synthesis Platform to Assess Metal Promotion in In₂O₃-Catalyzed CO₂ Hydrogenation DOI: 10.19061/iochem-bd-1-219
Dataset associated to: Flame Spray Pyrolysis as a Synthesis Platform to Assess Metal Promotion in In₂O₃-Catalyzed CO₂ Hydrogenation
This dataset derived results are published in:
Manuscript title: Flame Spray Pyrolysis as a Synthesis Platform to Assess Metal Promotion in In₂O₃-Catalyzed CO₂ Hydrogenation
GAME-Net-UQ DOI: 10.19061/iochem-bd-1-328
This collection contains part of the DFT adsorption structures used to develop GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy. The dataset consists of (i) relaxed open- and closed-shell molecules and (ii) transition state structures of CHONS structures adsorbed on transition metal surfaces.
No other publication derived
Glucose_and_Mannose hydrogenation to sorbitol and mannitol DOI: 10.19061/iochem-bd-1-16
Calculation of 'Catalyst and Process Design for the Continuous Manufacture of Rare Sugar Alcohols by Epimerization– Hydrogenation of Aldoses'
This dataset derived results are published in:
Manuscript title: Catalyst and Process Design for the Continuous Manufacture of rare Sugar Alcohols by Epimerization–Hydrogenation of Aldoses
graphene
No other publication derived
Hydrodehalogenation DOI: 10.19061/iochem-bd-1-228
No other publication derived
Hydrogenation of nitroaromatics to aniline on Pt(111), Pt3Pb(111), and Pt(111)-HHDMA
This dataset derived results are published in:
Manuscript title: Structure and Reactivity of Supported Hybrid Platinum Nanoparticles for the Flow Hydrogenation of Functionalized Nitroaromatics
Journal: ACS Catal.
In2O3-SEC DOI: 10.19061/iochem-bd-1-46
This dataset derived results are published in:
Manuscript title: Semi-hydrogenation of Acetylene on Indium Oxide: Proposed Single Ensemble Catalysis
Journal: Angew. Chem. Int. Ed.
interfacial_water DOI: 10.19061/iochem-bd-1-370
No other publication derived
Ir_Pt_Ru_Ni_nuclearity_hydrodehalogenation DOI: 10.19061/iochem-bd-1-210
No other publication derived
ITN_workshop
No other publication derived
Laser-induced nitrogen fixation DOI: 10.19061/iochem-bd-1-283
This dataset derived results are published in:
Manuscript title: Laser-induced nitrogen fixation
Journal: Nat. Commun.
Levulinic Acid hydrogenation to Gamma-Valerolatone DOI: 10.19061/iochem-bd-1-15
This dataset derived results are published in:
Manuscript title: Interfacial acidity in ligand-modified ruthenium nanoparticles boosts the hydrogenation of levulinic acid to gamma-alerolactone
Journal: Green Chem.
DOI: 10.1039/c6gc02586b
Li-Catalyzed_Hydrosilylation DOI: 10.19061/iochem-bd-1-143
No other publication derived
Light-Driven_Chemical_Cascade_Reduces_Barriers_to_Hydrogen_Produ
No other publication derived
lignin_depolymerization DOI: 10.19061/iochem-bd-1-52
No other publication derived
Li_Lactide_Polymer DOI: 10.19061/iochem-bd-1-187
No other publication derived
m_bulk_sp
No other publication derived
M_Fe_N_din6_s DOI: 10.19061/iochem-bd-1-333
No other publication derived
m_gas_sp
No other publication derived
Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database DOI: 10.19061/iochem-bd-1-37
Dataset for: Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database. By: Qiang Li, Rodrigo García-Muelas, and Núria López. Nature Communications., 2018, 9, 526.
This dataset derived results are published in:
Manuscript title: Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
Journal: Nat. Commun.
M-N4-C_systems_ DOI: 10.19061/iochem-bd-1-115
No other publication derived
m_n_dc_graph
No other publication derived
Mn_SAC_N2O DOI: 10.19061/iochem-bd-1-262
Calculations for the project on Mn/CeO2-SAC for the oxidation of NH3 to N2O in collaboration with the group of Javier Pérez-Ramírez at ETH Zurich.
No other publication derived
m_p_dc_graph
No other publication derived
M_porphines
No other publication derived
m_s_dc_graph
No other publication derived
Multiatomic_Pd_catalysts DOI: 10.19061/iochem-bd-1-122
This dataset derived results are published in:
Manuscript title: Atom‐by‐Atom Resolution of Structure‐Function Relations over Low‐Nuclearity Metal Catalysts
Journal: Angew. Chem. Int. Ed.
multiscale_electrolyte DOI: 10.19061/iochem-bd-1-318
No other publication derived
Multivalent-cation-effect-CO2-H2O-reduction DOI: 10.19061/iochem-bd-1-213
This dataset derived results are published in:
Manuscript title: The Role of Cation Acidity on the Competition between Hydrogen Evolution and CO2 Reduction on Gold Electrodes
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.1c10171
M-ZnZrOx DOI: 10.19061/iochem-bd-1-288
Dataset associated to: Low-nuclearity CuZnx ensembles on ZnZrOx catalyze methanol synthesis from CO₂
This dataset derived results are published in:
Manuscript title: Low-nuclearity CuZn ensembles on ZnZrOx catalyze methanol synthesis from CO₂
Journal: Nat. Commun.
Nanostructure of nickel-promoted indium oxide catalysts drives selectivity in CO2 hydrogenation DOI: 10.19061/iochem-bd-1-183
This dataset derived results are published in:
Manuscript title: Nanostructure of nickel-promoted indium oxide catalysts drives selectivity in CO2 hydrogenation
Journal: Nat. Commun.
N-arylation_Fe_Cu-GCN DOI: 10.19061/iochem-bd-1-151
No other publication derived
NC DOI: 10.19061/iochem-bd-1-199
No other publication derived
NC
No other publication derived
NC_proximity_effects_TEM DOI: 10.19061/iochem-bd-1-282
No other publication derived
N_dc_graph
No other publication derived
Ni100
No other publication derived
Ni-CO2 DOI: 10.19061/iochem-bd-1-330
This dataset derived results are published in:
Manuscript title: Nickel Dynamics Switches the Selectivity of CO2 Hydrogenation
Journal: Angew. Chem. Int. Ed.
NiNx-NiCx-Ni_nanoparticle-CO2r DOI: 10.19061/iochem-bd-1-168
This dataset derived results are published in:
Manuscript title: Stability and Redispersion of Ni Nanoparticles Supported on N-Doped Carbons for the CO2 Electrochemical Reduction
Journal: ACS Catal.
NiO DOI: 10.19061/iochem-bd-1-100
No other publication derived
NiP_and_NiMP DOI: 10.19061/iochem-bd-1-372
No other publication derived
NNP-Cu-O DOI: 10.19061/iochem-bd-1-268
No other publication derived
NO single-site disproportionation on Fe-MOF-5 DOI: 10.19061/iochem-bd-1-130
Nitric oxide disproportionation at the site-isolated Fe centers of the metal organic framework material known as Fe-MOF-5 has been explored with density functional theory (DFT). The computed reaction sequence supports the mechanism suggested by experiment that involves the formation of the monoanionic hyponitrite radical. The validity of the computed reaction mechanism is bolstered by impressive agreement between computed and experimental vibrational spectroscopic evidence of each reaction step. Similarly the analogous MnII-MOF-5 system indicates that the disproportionation of NO should proceed smoothly with this single-site material. These results, observed also for some homogeneous Mn(II) catalysts, indicate that heterogeneous Mn-based materials could be employed as efficient biological and industrial catalytic systems in NO disproportionation processes.
This dataset derived results are published in:
Manuscript title: Computational exploration of NO single-site disproportionation on Fe-MOF-5
Journal: Chem. Mater.
On the role of Fe species in NiOOH for oxygen evolution reaction DOI: 10.19061/iochem-bd-1-147
The Pourbaix diagram of Ni electrodes under reaction conditions presents several metastable NiOx Hy phases and Fe doping enlarges the stability area of oxyhydroxo nature. For the Ni-only phase water adsorption and intercalation can significantly lower both the surface and interface energies, and even introduce so-called negative surface energy. Thus, water can exfoliate layers leading to Fe ion adsorption on inner layers as demonstrated by ab initio molecular dynamics. These single atoms have been carefully speciated (i.e. initially prepared as Fe 2+ and Fe 3+ ) and hydrogen transfer between the H 2 O−Fe and lattice oxygen ions was observed in all ab initio molecular dynamics simulations, which is attributed to the Fe incorporation as no hydrogen transfer occurs in free water conditions. Furthermore, twelve possible oxygen evolution reaction mechanisms near Fe ions show that the main active species corresponds to the Ni 2+ , which is reduced from Ni 3+ by H transfer when a Fe 2+ adsorbs nearby, the overpotential can be significantly reduced to 0.23 V.
This dataset derived results are published in:
Manuscript title: On the role of Fe species in NiOOH for oxygen evolution reaction
Journal: ACS Catal.
Oxazolidinone_oxidation_DFT DOI: 10.19061/iochem-bd-1-249
This dataset derived results are published in:
Manuscript title: Insights into the Role of Graphitic Carbon Nitride as a Photobase in Proton-Coupled Electron Transfer in (sp3)C‒H Oxygenation of Oxazolidinones
Journal: Angew. Chem. Int. Ed.
Oxygen-vacancies_BiVO4 DOI: 10.19061/iochem-bd-1-133
Different types of oxygen vacancies in bismuth vanadate (BiVO4) in the bulk (2x2x2 unit cell) and on the (001) surface (2x2x1 unit cell): Localized, vacancy-trapped states and split, V-O-V bridge forming states. Calculations were performed with GGA functionals PBEsol, PBEsol+U (U = 2.5 eV) and hybrid funcitonal PBE0-10 (PBE0 with 10 % of exact exchange).
This dataset derived results are published in:
Manuscript title: Versatile Nature of Oxygen Vacancies in Bismuth Vanadate Bulk and (001) Surface
Journal: J. Phys. Chem. Lett.
palladium_sulfide_nanoparticles_for_alkyne_semi-hydrogenation DOI: 10.19061/iochem-bd-1-57
No other publication derived
PBA_alkali_metal_encapsulation DOI: 10.19061/iochem-bd-1-212
No other publication derived
PbAu DOI: 10.19061/iochem-bd-1-167
No other publication derived
Pd_BN_selective_semihydrogenation
No other publication derived
Pd_BN_selective_semihydrogenation DOI: 10.19061/iochem-bd-1-163
No other publication derived
Pd_carbon_nitride_Buchwald_Hartwig DOI: 10.19061/iochem-bd-1-311
No other publication derived
P_dc_graph
No other publication derived
Pd_cross_coupling_droplet_XAS DOI: 10.19061/iochem-bd-1-291
No other publication derived
Pd-GCN DOI: 10.19061/iochem-bd-1-310
This dataset derived results are published in:
Manuscript title: Diatomic Palladium Catalyst for Enhanced Photocatalytic Water-Donating Transfer Hydrogenation
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.4c15235
Pd_hydrodebromination DOI: 10.19061/iochem-bd-1-261
No other publication derived
Pd-P DOI: 10.19061/iochem-bd-1-70
No other publication derived
Pd-pyPPC_SAC_COF DOI: 10.19061/iochem-bd-1-377
No other publication derived
Pd SAHCs on ECN for Suzuki cross-coupling DOI: 10.19061/iochem-bd-1-76
Pd atoms anchored on exfoliated graphitic carbon nitride (Pd‑ECN) capture the best of the worlds of the homogeneous and heterogeneous catalysts, comprising a solid catalyst that matches the high chemoselectivity and broad functional group tolerance of state‑of‑the‑art homogeneous catalysts for Suzuki couplings.
This dataset derived results are published in:
Manuscript title: A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki coupling
Journal: Nat. Nanotechnol.
PECH_based_LC_polymer DOI: 10.19061/iochem-bd-1-239
No other publication derived
perovskite_database DOI: 10.19061/iochem-bd-1-301
No other publication derived
Photoanodes_BiVO4_CoFe-PB DOI: 10.19061/iochem-bd-1-50
Modelling of the bismuth vanadate (BiVO4) photocatalyst, CoFe-PB (KCo[Fe(CN)6]) co-catalyst and solvated water, in order to compare the energy levels of the water-splitting system. Different calculations (GGA, GGA+U and Hybrid DFT) were done to compare different magnetic states of CoFe-PB and to find the appropriate hybrid functional.
This dataset derived results are published in:
Manuscript title: Cobalt Hexacyanoferrate on BiVO4 Photoanodes for Robust Water Splitting
Photoanodes_Fe2O3_CoFe-PB DOI: 10.19061/iochem-bd-1-51
No other publication derived
porphines
No other publication derived
Propylene DOI: 10.19061/iochem-bd-1-175
Reaction network of CO₂ hydrogenation to C₁-C₄ on Cu(100), generated to understand why propylene is not produced
This dataset derived results are published in:
Manuscript title: Mechanistic Routes toward C3 products in Copper-Catalyzed CO2 Electroreduction
Journal: Catal. Sci. Technol.
DOI: 10.1039/d1cy01423d
Pt_acetylene_hydrochlorination DOI: 10.19061/iochem-bd-1-284
No other publication derived
Pt_dynamics_precursors_acetylene_hydrochlorination DOI: 10.19061/iochem-bd-1-324
No other publication derived
Pt@graphene(F, OH, H, CN) DOI: 10.19061/iochem-bd-1-101
Graphene decorated with isolated single atoms (SAs) offers new vista to magnetic and spintronic devices up to single-atom catalysts. While sp atoms can be efficiently bound to graphene, d-block atoms require anchoring groups to prevent nanoparticle formation. Identification of suitable anchoring group is a challenging task because the interaction among graphene, anchoring sites and adatoms is very complex. Using density functional theory (DFT) we explored strength and nature of interactions of graphene covalently functionalized by −OH, –CN, –F, and –H groups as anchors for Pt SAs. Both theory and experiment showed that –CN groups acted as suitable ligand enabling immobilization of 3.7 wt % single Pt adatoms. The findings imply that CN functionalized graphene, i.e., cyanographene, is a perspective material for anchoring metal adatoms with potential implications as single-atom-catalysts.
This dataset derived results are published in:
Manuscript title: Anchoring of single-platinum-adatoms on cyanographene: Experiment and theory
Journal: Appl. Mater. Today
Pt_hydrodebromination DOI: 10.19061/iochem-bd-1-179
No other publication derived
Pt_location_on_PTI DOI: 10.19061/iochem-bd-1-238
No other publication derived
Pt/MnO Interface Induced Defects for High Reverse Water Gas Shift Activity DOI: 10.19061/iochem-bd-1-279
Dataset associated to: Pt/MnO Interface Induced Defects for High Reverse Water Gas Shift Activity
This dataset derived results are published in:
Manuscript title: Pt/MnO Interface Induced Defects for High Reverse Water Gas Shift Activity
Journal: Angew. Chem. Int. Ed.
Pt-SAC Acetylene Hydrochlorination DOI: 10.19061/iochem-bd-1-352
Dataset associated with the
No other publication derived
Pt-SAC-HER DOI: 10.19061/iochem-bd-1-354
No other publication derived
Pt_vs_Au_single_atoms_@N_doped_graphite DOI: 10.19061/iochem-bd-1-131
The intrinsic instability of highly active gold single atoms on carbon carriers hinders their industrial application in polyvinyl chloride manufacture via acetylene hydrochlorination, thwarting the replacement of toxic mercuric chloride-based catalysts. Herein, we demonstrate that platinum single atoms are substantially more stable (up to 1073 K) on carbon carriers than their gold counterparts (up to 473 K), enabling facile and scalable preparation and precise tuning of their coordination environment by simple temperature control. By combining kinetic analysis, advanced characterization, and density functional theory, we assess how the Pt speciation determines the catalytic performance and thereby identify Pt(II)−Cl as the active site, being three times more active than Pt nanoparticles. Finally, we show that Pt single atoms exhibit unprecedented stability in acetylene hydrochlorination and ultimately achieve higher space-time-yields than state-of-the-art Au single-atom systems, giving new prospects for sustainable vinyl chloride production.
This dataset derived results are published in:
Manuscript title: Nanostructuring unlocks high performance of platinum single-atom catalysts for stable vinyl chloride production
Journal: Nature Catalysis
Pure_metals
Dataset of the article: https://www.nature.com/articles/s41467-019-12709-1
This dataset derived results are published in:
Manuscript title: Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals
Journal: Nat. Commun.
Raman-C2 DOI: 10.19061/iochem-bd-1-251
This dataset derived results are published in:
Manuscript title: Key intermediates and Cu active sites for CO2 electroreduction to ethylene and ethanol
Journal: Nat. Energy
Reaction-Induced Metal-Metal Oxide Interactions in Pd In₂O₃/ZrO₂ Catalysts Drive Selective and Stable CO₂ Hydrogenation to Methanol DOI: 10.19061/iochem-bd-1-275
Dataset associated to: Reaction-Induced Metal-Metal Oxide Interactions in Pd In₂O₃/ZrO₂ Catalysts Drive Selective and Stable CO₂ Hydrogenation to Methanol
This dataset derived results are published in:
Manuscript title: Reaction-Induced Metal-Metal Oxide Interactions in Pd In₂O₃/ZrO₂ Catalysts Drive Selective and Stable CO₂ Hydrogenation to Methanol
Journal: Angew. Chem. Int. Ed.
redCO2 DOI: 10.19061/iochem-bd-1-92
Origin of the Selective Electroreduction of Carbon Dioxide to Formate by Chalcogen Modified Copper
This dataset derived results are published in:
Manuscript title: Origin of the Selective Electroreduction of Carbon Dioxide to Formate by Chalcogen Modified Copper
Journal: J. Phys. Chem. Lett.
redCO2_Cu-Sn DOI: 10.19061/iochem-bd-1-211
This dataset derived results are published in:
Manuscript title: Determining Structure-Activity Relationships in Oxide Derived Cu-Sn Catalysts During CO2 Electroreduction Using X-Ray Spectroscopy
Journal: Adv. Mater.
redCO2_OD-Cu DOI: 10.19061/iochem-bd-1-165
Dataset produced for the investigation of CO2 reduction to C2+ products on oxide-derived copper catalysts.
This dataset derived results are published in:
Manuscript title: Active and Selective Ensembles in Oxide-Derived Copper Catalysts for CO2 Reduction
redCO2_Pd-In DOI: 10.19061/iochem-bd-1-207
This dataset derived results are published in:
Manuscript title: Modulation of the selectivity of CO2 to CO electroreduction in Palladium rich Palladium-Indium nanoparticles
Journal: J. Catal.
RF_COOH DOI: 10.19061/iochem-bd-1-216
No other publication derived
RuNi_plastics DOI: 10.19061/iochem-bd-1-361
No other publication derived
RuO2_C2H4_Oxychlorination DOI: 10.19061/iochem-bd-1-38
No other publication derived
RuOx-CeOx DOI: 10.19061/iochem-bd-1-356
No other publication derived
sac_ml DOI: 10.19061/iochem-bd-1-329
We conducted Density Functional Theory (DFT) simulations on pristine carbon cavities decorated with heteroatoms in various carbon/heteroatom ratios. They are located in N_carbons, S_carbons, and P_carbons repositories. Subsequently, we synthesized Single Atom Catalysts in doped-carbons that are contained in M_N_SACs, M_S_SACs, and M_P_SACs repositories.
To evaluate the performance of machine learning algorithms in predicting the stability descriptor E DFT ads, we generated interactive parity plots for the two high-performing algorithms: Random Forest Regression (RFR) and regression with Bayesian Machine Scientist (BMS). These plots, parity_plot_rfr_m_logocv.html and parity_plot_bms_m_logocv.html, respectively, were derived from the Metal-Leave-One-Out Cross Validation (M-LOGOCV) technique.
The interactive parity plots offer valuable visualizations, allowing a direct comparison between the machine learning predictions and the DFT data. They are especially beneficial for bimetallic systems, providing essential insights for the design and development of efficient catalysts across various applications.
This dataset derived results are published in:
Manuscript title: A generalized model for estimating adsorption energies of single atoms on doped carbon materials
Journal: J. Mater. Chem. A
DOI: 10.1039/D3TA05898K
sac-phos DOI: 10.19061/iochem-bd-1-344
No other publication derived
sacs_orr DOI: 10.19061/iochem-bd-1-360
No other publication derived
SA_Pt/CeO2 DOI: 10.19061/iochem-bd-1-78
Accompanying data of the publication called 'Dynamic charge and oxidation state of Pt/CeO2 single atom catalyst' by N. Daelman, M. Capdevila-Cortada and N. López. Included structures are: - The pristine nO configurations - The various electron localization configurations of SA Pt-nO and each of its oxidation states (as shown in Fig. 1) - The starting structures prior to heating of the Molecular Dynamics simulations - The intermediates in the CO oxidation over Pt-2O and Pt-4O and water formation over Pt-4O (as portrayed in Fig. 4 and listed in Supplementary Table S4)
No other publication derived
S_dc_graph
No other publication derived
Seawater_Electrolysis_with_Cobalt_Hexacyanoferrate
No other publication derived
Seawater_Electrolysis_with_Cobalt_Hexacyanoferrate DOI: 10.19061/iochem-bd-1-190
No other publication derived
Selective_Ethylene_Dimerization_via_Defective_Ru-MOF_nodes DOI: 10.19061/iochem-bd-1-83
No other publication derived
Selective hydrogenolysis of 5-hydroxymethylfurfural to 5 methylfurfural over Au/TiO₂ DOI: 10.19061/iochem-bd-1-276
Dataset associated to: Selective hydrogenolysis of 5-hydroxymethylfurfural to 5 methylfurfural over Au/TiO₂
This dataset derived results are published in:
Manuscript title: Selective hydrogenolysis of 5-hydroxymethylfurfural to 5 methylfurfural over Au/TiO₂
Journal: Appl. Catal., B
Shape_control_in_gold_nanoparticles_by_N-containing_ligands DOI: 10.19061/iochem-bd-1-49
No other publication derived
Single-atom heterogeneous catalysts based on distinct carbon nitride scaffolds DOI: 10.19061/iochem-bd-1-75
New mechanistic insights into the influence of the carbon nitride structure on metal stabilization.
This dataset derived results are published in:
Manuscript title: Single-atom heterogeneous catalysts based on distinct carbon nitride scaffolds
Journal: Natl Sci Rev
DOI: 10.1093/nsr/nwy048
SM_Pd_Ni_Cu DOI: 10.19061/iochem-bd-1-321
No other publication derived
SMSI DOI: 10.19061/iochem-bd-1-325
No other publication derived
Solar2Chem_photoelectrodes DOI: 10.19061/iochem-bd-1-234
No other publication derived
Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001) DOI: 10.19061/iochem-bd-1-39
Structures on the paper "Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001)", by Miquel García-Ratés, Rodrigo García-Muelas, and Núria López.
This dataset derived results are published in:
Manuscript title: Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001)
Journal: J. Phys. Chem. C
Spin_crossover_assisted_water_oxidation_with_CoFe-PB DOI: 10.19061/iochem-bd-1-229
No other publication derived
spinel DOI: 10.19061/iochem-bd-1-173
No other publication derived
Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals DOI: 10.19061/iochem-bd-1-43
Dataset of the article: https://www.nature.com/articles/s41467-019-12709-1
This dataset derived results are published in:
Manuscript title: Statistical learning predicts the thermochemistry of adsorbed species on transition metals beyond the d-band model
Journal: Nat. Commun.
STM_Au_CoO DOI: 10.19061/iochem-bd-1-218
No other publication derived
STM_Au_CoO
No other publication derived
Synergistic_bimetallic_Pt-Ru_NC DOI: 10.19061/iochem-bd-1-247
No other publication derived
TAMOF_epoxide_ring_opening
No other publication derived
TAMOF_epoxide_ring_opening DOI: 10.19061/iochem-bd-1-177
No other publication derived
test
No other publication derived
The interplay between homogeneous and heterogeneous phases of PdAu catalysts for the oxidation of alcohols DOI: 10.19061/iochem-bd-1-6
This dataset derived results are published in:
Manuscript title: The Interplay between Homogeneous and Heterogeneous Phases of PdAu Catalysts for the Oxidation of Alcohols
Journal: ACS Catal.
THPs DOI: 10.19061/iochem-bd-1-368
No other publication derived
Truxene-FPy DOI: 10.19061/iochem-bd-1-113
No other publication derived
VO2-R DOI: 10.19061/iochem-bd-1-312
No other publication derived
Discover
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 8877 Transition metals
- 6838 Transition states
- 4163 Electrochemical CO₂ reduction
- 3464 Carbon
- 3392 Palladium
- 3201 Copper
- 3064 Platinum
- 3031 Pyridinic
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- 62503 vasp
- 1477 Gaussian
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Recent Submissions
| Date: | 2025-05-09T16:45:13.604577+02:00 |
| Title: | /Cu/100/CO/B B |
| Author: | Panja, Suraj |
| Keywords: |
| Date: | 2025-04-29T16:44:43.319996+02:00 |
| Title: | /Defects/With_PtCl2 PtCl2-N3C_vac_2 |
| Author: | González Acosta, José Manuel |
| Keywords: |
| Date: | 2025-04-29T16:44:41.109081+02:00 |
| Title: | /Defects N3C_link |
| Author: | González Acosta, José Manuel |
| Keywords: |
| Date: | 2025-04-24T22:00:20.186046+02:00 |
| Title: | /redCO2 Ag(111)-(3x3)-Clean |
| Author: | Dattila, Federico |
| Keywords: | Trivalent cation Surface dissolution Electrochemical H₂O reduction Electrochemical CO₂ reduction Bivalent cation Ab initio molecular dynamics Hydrogen evolution Cathodic corrosion Alkali cation Ab initio calculations Electric potential |
| Date: | 2025-04-24T22:00:18.107751+02:00 |
| Title: | /redCO2 Ag(111)-(3x3)-CO2 |
| Author: | Dattila, Federico |
| Keywords: | Trivalent cation Surface dissolution Electrochemical H₂O reduction Electrochemical CO₂ reduction Bivalent cation Ab initio molecular dynamics Hydrogen evolution Cathodic corrosion Alkali cation Ab initio calculations Electric potential |
